Detailed information for compound 450335

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.446 | Formula: C16H25N3O3S
  • H donors: 2 H acceptors: 5 LogP: 3.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)O)CC1(CCCC1)C(=O)Nc1nn[14c](s1)CC
  • InChi: 1S/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)/t11-/m1/s1/i12+2
  • InChiKey: FWXXCSISWQQOGS-IMCNQIOQSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus carboxylesterase 5A 0.0082 0.0169 0.0169
Brugia malayi Protein kinase domain containing protein 0.0163 0.0372 0.0372
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0052 0.0094 0.2403
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0052 0.0045
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0052 1
Echinococcus multilocularis Excitatory amino acid transporter 0.4001 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0052 0.0045
Schistosoma mansoni neprilysin 0.0119 0.0262 0.0262
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.1774 0.4412 0.4412
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Mycobacterium ulcerans hypothetical protein 0.0065 0.0126 0.1087
Brugia malayi Telomerase reverse transcriptase 0.0139 0.0312 0.0312
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.4001 1 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0191 0.0442 0.0393
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0006 0.0006
Echinococcus multilocularis glycoprotein Antigen 5 0.0065 0.0126 0.0126
Mycobacterium tuberculosis Conserved protein 0.0035 0.0052 0.0045
Echinococcus multilocularis neutral amino acid transporter A 0.4001 1 1
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Loa Loa (eye worm) peptidase family M13 containing protein 0.0337 0.0809 0.0809
Loa Loa (eye worm) hypothetical protein 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Toxoplasma gondii ABC1 family protein 0.0035 0.0052 0.0411
Plasmodium falciparum cysteine repeat modular protein 1 0.0163 0.0372 1
Loa Loa (eye worm) hypothetical protein 0.0456 0.1108 0.1107
Mycobacterium tuberculosis Conserved protein 0.0035 0.0052 0.0045
Loa Loa (eye worm) hypothetical protein 0.0456 0.1108 0.1107
Echinococcus multilocularis sodium:dicarboxylate symporter 0.4001 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.023 0.0541 0.0541
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0087 0.2213
Brugia malayi peptidase family M13 containing protein 0.0111 0.0242 0.0242
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Echinococcus multilocularis transmembrane protease serine 3 0.0065 0.0126 0.0126
Mycobacterium ulcerans hypothetical protein 0.0035 0.0052 0.0411
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0456 0.1108 0.1107
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0163 0.0372 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Onchocerca volvulus 0.0242 0.0571 0.0522
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0087 0.2213
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0052 0.0045
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0006 0.0006
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0052 0.1236
Echinococcus granulosus neutral amino acid transporter A 0.4001 1 1
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Loa Loa (eye worm) carboxylesterase 0.0082 0.0169 0.0168
Brugia malayi Thioredoxin reductase 0.0049 0.0087 0.0087
Echinococcus multilocularis Mastin 0.0065 0.0126 0.0126
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0052 0.5145
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0065 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0065 0.0126 0.0126
Brugia malayi Carboxylesterase family protein 0.0082 0.0169 0.0169
Echinococcus granulosus acetylcholinesterase 0.0082 0.0169 0.0169
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0169 0.0169
Echinococcus multilocularis excitatory amino acid transporter 3 0.4001 1 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0052 0.1236
Echinococcus multilocularis enteropeptidase 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0337 0.0809 0.0809
Echinococcus multilocularis neutral amino acid transporter A 0.4001 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Echinococcus granulosus excitatory amino acid transporter 3 0.4001 1 1
Leishmania major trypanothione reductase 0.0049 0.0087 0.2213
Onchocerca volvulus 0.0065 0.0126 0.0075
Loa Loa (eye worm) beta-lactamase 0.0035 0.0052 0.0051
Leishmania major hypothetical protein, conserved 0.0163 0.0372 1
Schistosoma mansoni hypothetical protein 0.0165 0.0378 0.0378
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0111 0.0242 0.0242
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0052 0.0052
Toxoplasma gondii thioredoxin reductase 0.0049 0.0087 0.0735
Echinococcus multilocularis endothelin converting enzyme 1 0.0456 0.1108 0.1108
Giardia lamblia Telomerase catalytic subunit 0.0052 0.0094 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0065 0.0126 0.0126
Echinococcus granulosus neutral amino acid transporter 0.4001 1 1
Brugia malayi glutathione reductase 0.0049 0.0087 0.0087
Brugia malayi beta-lactamase family protein 0.0035 0.0052 0.0052
Mycobacterium ulcerans zinc metalloprotease 0.0456 0.1108 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.023 0.0541 0.0541
Schistosoma mansoni hypothetical protein 0.0165 0.0378 0.0378
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Onchocerca volvulus 0.0065 0.0126 0.0075
Plasmodium falciparum telomerase reverse transcriptase 0.0052 0.0094 0.2403
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.0169 0.0169
Brugia malayi Trypsin family protein 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Onchocerca volvulus 0.0065 0.0126 0.0075
Plasmodium vivax telomerase reverse transcriptase, putative 0.0052 0.0094 0.2403
Mycobacterium ulcerans lipase LipD 0.0035 0.0052 0.0411
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Loa Loa (eye worm) hypothetical protein 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0052 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0052 0.0045
Trypanosoma cruzi hypothetical protein, conserved 0.0163 0.0372 1
Loa Loa (eye worm) excitatory amino acid transporter 0.4001 1 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.023 0.0541 0.0541
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0052 0.0411
Leishmania major telomerase reverse transcriptase, putative 0.0052 0.0094 0.2403
Loa Loa (eye worm) hypothetical protein 0.0242 0.0571 0.057
Loa Loa (eye worm) hypothetical protein 0.0082 0.0169 0.0168
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0052 0.0411
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Mycobacterium leprae Probable lipase LipE 0.0035 0.0052 0.0411
Brugia malayi Trypsin family protein 0.0242 0.0571 0.0571
Echinococcus granulosus Mastin 0.0065 0.0126 0.0126
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0065 0.0126 0.0126
Echinococcus multilocularis sodium:dicarboxylate symporter 0.1774 0.4412 0.4412
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0087 0.0087
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0242 0.0571 0.0571
Trypanosoma brucei telomerase reverse transcriptase 0.0052 0.0094 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0456 0.1108 0.1108
Loa Loa (eye worm) glutathione reductase 0.0049 0.0087 0.0087
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.023 0.0541 0.0541
Brugia malayi beta-lactamase family protein 0.0035 0.0052 0.0052
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0075 0.0151 0.0151
Onchocerca volvulus 0.0065 0.0126 0.0075
Echinococcus granulosus Excitatory amino acid transporter 0.4001 1 1
Treponema pallidum glutamate/aspartate transporter 0.1774 0.4412 1
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Schistosoma mansoni hypothetical protein 0.0163 0.0372 0.0372
Mycobacterium tuberculosis Conserved protein 0.0035 0.0052 0.0045
Toxoplasma gondii kringle domain-containing protein 0.0163 0.0372 0.3321
Treponema pallidum glutamate transporter 0.1774 0.4412 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0169 0.0168
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0052 0.0045
Loa Loa (eye worm) hypothetical protein 0.0163 0.0372 0.0372
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0337 0.0809 0.0809
Onchocerca volvulus 0.0177 0.0408 0.0358
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.0527 0.0521
Echinococcus granulosus Excitatory amino acid transporter 0.4001 1 1
Brugia malayi Peptidase family M13 containing protein 0.0456 0.1108 0.1108
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0052 0.0045
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0242 0.0571 0.0571
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.0087 0.0081
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0052 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.4001 1 1
Loa Loa (eye worm) hypothetical protein 0.0345 0.0829 0.0829
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0052 0.1236
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0052 0.0052
Leishmania major hypothetical protein, conserved 0.0035 0.0052 0.1236
Loa Loa (eye worm) hypothetical protein 0.0065 0.0126 0.0126
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0111 0.0242 0.0242
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0052 0.0052
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.4001 1 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1774 0.4412 0.4412
Echinococcus granulosus excitatory amino acid transporter 2 0.4001 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0006 0.0006
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0111 0.0242 0.0242
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0052 0.0052
Toxoplasma gondii RNA-directed DNA polymerase 0.0052 0.0094 0.0798
Loa Loa (eye worm) hypothetical protein 0.0242 0.0571 0.057
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0087 0.0087
Loa Loa (eye worm) hypothetical protein 0.0337 0.0809 0.0809
Echinococcus multilocularis excitatory amino acid transporter 2 0.4001 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0169 0.0168
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Echinococcus granulosus nuclear factor of activated T cells 5 0.0075 0.0151 0.0151
Trypanosoma brucei trypanothione reductase 0.0049 0.0087 0.9209
Echinococcus granulosus tissue type plasminogen activator 0.0163 0.0372 0.0372
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0052 0.0051
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Echinococcus granulosus excitatory amino acid transporter 2 0.4001 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0119 0.0262 0.0262
Schistosoma mansoni hypothetical protein 0.0065 0.0126 0.0126
Onchocerca volvulus 0.0065 0.0126 0.0075
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0051
Echinococcus granulosus transmembrane protease serine 3 0.0065 0.0126 0.0126
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Echinococcus multilocularis neutral amino acid transporter A 0.4001 1 1
Brugia malayi hypothetical protein 0.0065 0.0126 0.0126
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0052 0.0045
Chlamydia trachomatis neutral amino acid transporter 0.1774 0.4412 0.4408
Echinococcus granulosus enteropeptidase 0.0065 0.0126 0.0126
Brugia malayi Kringle domain containing protein 0.0163 0.0372 0.0372
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0052 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0052 0.0094 0.2403
Trichomonas vaginalis esterase, putative 0.0035 0.0052 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.4001 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0337 0.0809 0.0809
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0052 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0163 0.0372 0.0372
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.1774 0.4412 0.4412
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.4001 1 1
Loa Loa (eye worm) trypsin family protein 0.0065 0.0126 0.0126
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0006 0.0006
Echinococcus granulosus endothelin converting enzyme 1 0.0456 0.1108 0.1108
Loa Loa (eye worm) zinc metallopeptidase 4 0.0111 0.0242 0.0242
Toxoplasma gondii peptidase family M13 protein 0.0456 0.1108 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0456 0.1108 0.1108
Echinococcus multilocularis tissue type plasminogen activator 0.0163 0.0372 0.0372
Loa Loa (eye worm) hypothetical protein 0.0226 0.053 0.053
Brugia malayi Trypsin family protein 0.0065 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0065 0.0126 0.0126
Echinococcus granulosus neutral amino acid transporter A 0.4001 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0087 0.0087
Brugia malayi Carboxylesterase family protein 0.0082 0.0169 0.0169
Echinococcus granulosus glycoprotein Antigen 5 0.0065 0.0126 0.0126
Schistosoma mansoni endothelin-converting enzyme-related 0.0111 0.0242 0.0242
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0052 0.0411
Chlamydia trachomatis glutamate symporter 0.4001 1 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.4001 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.023 0.0541 0.0541
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Echinococcus multilocularis excitatory amino acid transporter 2 0.4001 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0111 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0337 0.0809 0.0809
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0065 0.0126 0.0126
Brugia malayi beta-lactamase 0.0035 0.0052 0.0052
Onchocerca volvulus 0.0226 0.053 0.0481
Mycobacterium ulcerans beta-lactamase 0.0035 0.0052 0.0411
Echinococcus multilocularis Excitatory amino acid transporter 0.4001 1 1
Schistosoma mansoni hypothetical protein 0.0119 0.0262 0.0262
Onchocerca volvulus 0.0163 0.0372 0.0322
Echinococcus granulosus geminin 0.0165 0.0378 0.0378
Mycobacterium leprae probable zinc metalloprotease 0.0456 0.1108 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0456 0.1108 0.1102
Loa Loa (eye worm) hypothetical protein 0.0065 0.0126 0.0126
Plasmodium falciparum glutathione reductase 0.0049 0.0087 0.2213
Echinococcus multilocularis geminin 0.0165 0.0378 0.0378
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0065 0.0126 0.0126
Schistosoma mansoni cercarial elastase (S01 family) 0.0065 0.0126 0.0126
Plasmodium vivax glutathione reductase, putative 0.0049 0.0087 0.2213
Plasmodium falciparum thioredoxin reductase 0.0049 0.0087 0.2213
Echinococcus granulosus acetylcholinesterase 0.0082 0.0169 0.0169
Brugia malayi Trypsin-like protease protein 5 0.0065 0.0126 0.0126
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0111 0.0242 0.0242
Brugia malayi Trypsin family protein 0.0065 0.0126 0.0126

Activities

Activity type Activity value Assay description Source Reference
Drug uptake (ADMET) = 28.7 % Biodistribution in Wistar rat bile assessed as drug elimination at 15 umol/kg, iv after 1 hr ChEMBL. 17985860
Drug uptake (ADMET) = 75.1 % Biodistribution in Wistar rat bile assessed as drug elimination at 15 umol/kg, iv after 5 hrs ChEMBL. 17985860
Drug uptake (ADMET) = 0.3 %ID Biodistribution in Wistar rat plasma per mL at 15 umol/kg, iv after 5 hrs ChEMBL. 17985860
Drug uptake (ADMET) = 4.9 %ID Biodistribution in Wistar rat urine at 15 umol/kg, iv after 5 hrs ChEMBL. 17985860

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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